Escorted free energy simulations

Abstract

We describe a strategy to improve the efficiency of free energy estimates by reducing dissipation in nonequilibrium Monte Carlo simulations. This strategy generalizes the targeted free energy perturbation approach [Phys. Rev. E. 65, 046122, 2002] to nonequilibrium switching simulations, and involves generating artificial, "escorted" trajectories by coupling the evolution of the system to updates in external work parameter. Our central results are: (1) a generalized fluctuation theorem for the escorted trajectories, and (2) estimators for the free energy difference Delta F in terms of these trajectories. We illustrate the method and its effectiveness on model systems.

Accepted for publication in The Journal of Chemical Physics

References in corpus (5)

• Rare events and the convergence of exponentially averaged work values
• Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation
• The length of time's arrow
• Using bijective maps to improve free energy estimates
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